Using low-cost FePO4·2H2O as iron source,Na2FePO4F/C composite is prepared by alcohol-assisted ball milling and solid-state reaction method.The XRD pattern of Na2FePO4F/C composite demonstrates sharp peaks,indica...Using low-cost FePO4·2H2O as iron source,Na2FePO4F/C composite is prepared by alcohol-assisted ball milling and solid-state reaction method.The XRD pattern of Na2FePO4F/C composite demonstrates sharp peaks,indicating high crystalline and phase purity.The SEM and TEM images reveal that diameter of the spherical-like Na2FePO4F/C particles ranges from 50 to 300 nm,and HRTEM image shows that the surface of Na2FePO4F/C composite is uniformly coated by carbon layer with a average thickness of about 3.6 nm.The carbon coating constrains the growth of the particles and effectively reduces the agglomeration of nanoparticles.Using lithium metal as anode,the composite delivers a discharge capacities of 102.8,96.4 and 90.3 mA·h/g at rates of 0.5C,1C and 2C,respectively.After 100 cycles at 0.5C,a discharge capacity of 98.9 mA·h/g is maintained with capacity retention of 96.2%.The Li+diffusion coefficient(D)of Na2FePO4F/C composite is calculated as 1.71×10^–9 cm^2/s.This study reveals that the simple solid state reaction could be a practical and effective synthetic route for the industrial production of Na2FePO4F/C material.展开更多
Alumina coated LiNi1/3Mn1/3Co1/3O2 particles were obtained by a simple method of solid state reaction at room temperature. The reaction mechanism of solid state reaction at room temperature was investigated. The struc...Alumina coated LiNi1/3Mn1/3Co1/3O2 particles were obtained by a simple method of solid state reaction at room temperature. The reaction mechanism of solid state reaction at room temperature was investigated. The structure and morphology of the coating materials were investigated by XRD, SEM and TEM. The electrochemical performances of uncoated and Al2O3-coated LiNi1/3Co1/3Mn1/3O2 cathode materials were studied within a voltage window of 3.00?4.35 V at current density of 30 mA/g. SEM, TEM and EDS analytical results indicate that the surface of LiNi1/3Mn1/3Co1/3O2 particles is coated with very fine Al2O3 composite, which leads to the improved cycle ability though a slight decrease in the first discharge capacity is observed. It is proposed that surface treatment by solid state reaction at room temperature is a simple and effective method to improve the cycle performance of LiNi1/3Co1/3Mn1/3O2 particles.展开更多
The fluid variational theory and effective one-component model have been used to calculate the Hugoniot equation of state （EOS） of fluid He, D2, and He+D2 mixtures with different He:D2 compositions under high pressu...The fluid variational theory and effective one-component model have been used to calculate the Hugoniot equation of state （EOS） of fluid He, D2, and He+D2 mixtures with different He:D2 compositions under high pressures and temperatures. An examination of the confidence of above computation is performed by comparing experiment and calculation, in which the similar calculation procedure used for He+D2 is adopted, of He and D2 each, since no experimental data are available to conduct this kind of comparison. Good agreement in both comparisons is found. This fact may be looked as if an indirect positive verification of calculation procedure used here at least in the pressure and temperature domain covered by the experimental data of He and D2 used for comparison, numerically nearly up to 35 GPa and 105K.展开更多
The geometries, vibrational frequencies and bind energies are reported for the ground states of CaC 2H + 2, CaC 2D + 2 and CaC 2H + 4. CaC 2H + 2 and CaC 2H + 4 equilibrium geometries have C 2v symmetry with the metal...The geometries, vibrational frequencies and bind energies are reported for the ground states of CaC 2H + 2, CaC 2D + 2 and CaC 2H + 4. CaC 2H + 2 and CaC 2H + 4 equilibrium geometries have C 2v symmetry with the metal ion lying in the perpendicular bisector of the C-C bond. The ground state in both CaC 2H + 2 and CaC 2H + 4 molecules ia a 2A 1 state and the binding in the ground state is mainly electrostatic. For both CaC 2H + 2 and CaC 2H + 4 the ligand is only slightly distorted from its free ligand structure, the C-C distance has hardly increased and there is only a very small bending of the H atom away from the Ca atom. This is consistent with the electrostatic nature of the bonding. Two different approaches-Hartree-Fock(HF) and density functional theory methods(DFT)-are used and basis sets here used is 6-311+G(3df,2p). The DFT results are in good agreement with experiments, namely, DFT methods provide the benefits that some more expensive ab initio methods can do, but at essentially HF cost. So it is important to include electron correlation for accurate results in this study.展开更多
Doubly excited intrashell 2p 2 3P e state in heliumlike F 7+ ion is calculated by using the modified configuration interaction wave function. Using the modified Slater type wave function having up to 362 terms, the en...Doubly excited intrashell 2p 2 3P e state in heliumlike F 7+ ion is calculated by using the modified configuration interaction wave function. Using the modified Slater type wave function having up to 362 terms, the energy position of the discrete 2p 2 3P e state in F 7+ is determined to be -18.812 629 78 a.u., Several expectation values of r i,r -1 12 and r 12 are also given in the present work. The present results indicate that the modified Slater type wave function in which r < and r > coordinates are incorporated is effective and powerful for the description of the 2p 2 3P e state showing strong correlation effect in two electron systems.展开更多
Higher-order band topology not only enriches our understanding of topological phases but also unveils pioneering lower-dimensional boundary states,which harbors substantial potential for next-generation device applica...Higher-order band topology not only enriches our understanding of topological phases but also unveils pioneering lower-dimensional boundary states,which harbors substantial potential for next-generation device applications.The distinct electronic configurations and tunable attributes of two-dimensional materials position them as a quintessential platform for the realization of second-order topological insulators(SOTIs).This article provides an overview of the research progress in SOTIs within the field of two-dimensional electronic materials,focusing on the characterization of higher-order topological properties and the numerous candidate materials proposed in theoretical studies.These endeavors not only enhance our understanding of higher-order topological states but also highlight potential material systems that could be experimentally realized.展开更多
基金Projects(51472211,51502256)supported by the National Natural Science Foundation of ChinaProjects(2016GK4005,2016GK4030)supported by the Strategic New Industry of Hunan Province,ChinaProject(13C925)supported by the Research Foundation of Education Bureau of Hunan Province,China
文摘Using low-cost FePO4·2H2O as iron source,Na2FePO4F/C composite is prepared by alcohol-assisted ball milling and solid-state reaction method.The XRD pattern of Na2FePO4F/C composite demonstrates sharp peaks,indicating high crystalline and phase purity.The SEM and TEM images reveal that diameter of the spherical-like Na2FePO4F/C particles ranges from 50 to 300 nm,and HRTEM image shows that the surface of Na2FePO4F/C composite is uniformly coated by carbon layer with a average thickness of about 3.6 nm.The carbon coating constrains the growth of the particles and effectively reduces the agglomeration of nanoparticles.Using lithium metal as anode,the composite delivers a discharge capacities of 102.8,96.4 and 90.3 mA·h/g at rates of 0.5C,1C and 2C,respectively.After 100 cycles at 0.5C,a discharge capacity of 98.9 mA·h/g is maintained with capacity retention of 96.2%.The Li+diffusion coefficient(D)of Na2FePO4F/C composite is calculated as 1.71×10^–9 cm^2/s.This study reveals that the simple solid state reaction could be a practical and effective synthetic route for the industrial production of Na2FePO4F/C material.
基金Project(50604018) supported by the National Natural Science Foundation of China
文摘Alumina coated LiNi1/3Mn1/3Co1/3O2 particles were obtained by a simple method of solid state reaction at room temperature. The reaction mechanism of solid state reaction at room temperature was investigated. The structure and morphology of the coating materials were investigated by XRD, SEM and TEM. The electrochemical performances of uncoated and Al2O3-coated LiNi1/3Co1/3Mn1/3O2 cathode materials were studied within a voltage window of 3.00?4.35 V at current density of 30 mA/g. SEM, TEM and EDS analytical results indicate that the surface of LiNi1/3Mn1/3Co1/3O2 particles is coated with very fine Al2O3 composite, which leads to the improved cycle ability though a slight decrease in the first discharge capacity is observed. It is proposed that surface treatment by solid state reaction at room temperature is a simple and effective method to improve the cycle performance of LiNi1/3Co1/3Mn1/3O2 particles.
文摘The fluid variational theory and effective one-component model have been used to calculate the Hugoniot equation of state （EOS） of fluid He, D2, and He+D2 mixtures with different He:D2 compositions under high pressures and temperatures. An examination of the confidence of above computation is performed by comparing experiment and calculation, in which the similar calculation procedure used for He+D2 is adopted, of He and D2 each, since no experimental data are available to conduct this kind of comparison. Good agreement in both comparisons is found. This fact may be looked as if an indirect positive verification of calculation procedure used here at least in the pressure and temperature domain covered by the experimental data of He and D2 used for comparison, numerically nearly up to 35 GPa and 105K.
文摘The geometries, vibrational frequencies and bind energies are reported for the ground states of CaC 2H + 2, CaC 2D + 2 and CaC 2H + 4. CaC 2H + 2 and CaC 2H + 4 equilibrium geometries have C 2v symmetry with the metal ion lying in the perpendicular bisector of the C-C bond. The ground state in both CaC 2H + 2 and CaC 2H + 4 molecules ia a 2A 1 state and the binding in the ground state is mainly electrostatic. For both CaC 2H + 2 and CaC 2H + 4 the ligand is only slightly distorted from its free ligand structure, the C-C distance has hardly increased and there is only a very small bending of the H atom away from the Ca atom. This is consistent with the electrostatic nature of the bonding. Two different approaches-Hartree-Fock(HF) and density functional theory methods(DFT)-are used and basis sets here used is 6-311+G(3df,2p). The DFT results are in good agreement with experiments, namely, DFT methods provide the benefits that some more expensive ab initio methods can do, but at essentially HF cost. So it is important to include electron correlation for accurate results in this study.
文摘Doubly excited intrashell 2p 2 3P e state in heliumlike F 7+ ion is calculated by using the modified configuration interaction wave function. Using the modified Slater type wave function having up to 362 terms, the energy position of the discrete 2p 2 3P e state in F 7+ is determined to be -18.812 629 78 a.u., Several expectation values of r i,r -1 12 and r 12 are also given in the present work. The present results indicate that the modified Slater type wave function in which r < and r > coordinates are incorporated is effective and powerful for the description of the 2p 2 3P e state showing strong correlation effect in two electron systems.
基金supported by the National Natu-ral Science Foundation of China(Grants No.12174220 and No.12074217)the Shandong Provincial Science Foundation for Excellent Young Scholars(Grant No.ZR2023YQ001)+1 种基金the Taishan Young Scholar Program of Shandong Provincethe Qilu Young Scholar Pro-gram of Shandong University.
文摘Higher-order band topology not only enriches our understanding of topological phases but also unveils pioneering lower-dimensional boundary states,which harbors substantial potential for next-generation device applications.The distinct electronic configurations and tunable attributes of two-dimensional materials position them as a quintessential platform for the realization of second-order topological insulators(SOTIs).This article provides an overview of the research progress in SOTIs within the field of two-dimensional electronic materials,focusing on the characterization of higher-order topological properties and the numerous candidate materials proposed in theoretical studies.These endeavors not only enhance our understanding of higher-order topological states but also highlight potential material systems that could be experimentally realized.
